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ENAMINE-ZINC03537557

 MMsINC code: MMs01496923
Type: Neutral
Formula: C17H23N3O2S
SMILES:   s1c2CCCCc2c2c1nc(nc2O)CN1CC(OC(C1)C)C
InChI:   InChI=1/C17H23N3O2S/c1-10-7-20(8-11(2)22-10)9-14-18-16(21)15-12-5-3-4-6-13(12)23-17(15)19-14/h10-11H,3-9H2,1-2H3,(H,18,19,21)/t10-,11-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.6274 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.456 g/mol  logS: -4.23996  SlogP: 3.15124  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.087691  Sterimol/B1: 3.61261  Sterimol/B2: 3.64658  Sterimol/B3: 4.77141
  Sterimol/B4: 4.918  Sterimol/L: 17.1155 
 
 Surface and Volume Properties
  Accessible surface: 566.918  Positive charged surface: 410.656  Negative charged surface: 151.375  Volume: 319
  Hydrophobic surface: 428.916  Hydrophilic surface: 138.002
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.